2-bromo-4-cyano-6-methoxyphenyl acetate

• ChemBase ID: 37193
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1(c(cc(cc1Br)C#N)OC)OC(=O)C
• Canonical SMILES: N#Cc1cc(Br)c(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C10H8BrNO3/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-4H,1-2H3
• InChIKey: NNJNHFOLUWPTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-cyano-6-methoxyphenyl acetate
• IUPAC Traditional name: 2-bromo-4-cyano-6-methoxyphenyl acetate
• Synonyms: 2-Bromo-4-cyano-6-methoxyphenyl acetate; 3-Bromo-5-methoxy-4-acetoxybenzonitrile; 4-Acetoxy-3-bromo-5-methoxybenzonitrile; 2-Bromo-4-cyano-6-methoxyphenyl acetate; 3-溴-5-甲氧基-4-乙酰氧基苯甲氰

Database IDs

• CAS Number: 515847-71-9; 64248-56-2
• MDL Number: MFCD02256531
• PubChem SID: 161000500
• PubChem CID: 735528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0476844
• LogD (pH = 7.4): 2.0476844
• Log P: 2.0476844
• Molar Refractivity: 56.998 cm^3
• Polarizability: 22.07282 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%